hexyloxybenzene

ID: ALA3752309

Chembl Id: CHEMBL3752309

Cas Number: 1132-66-7

PubChem CID: 517985

Max Phase: Preclinical

Molecular Formula: C12H18O

Molecular Weight: 178.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCOc1ccccc1

Standard InChI:  InChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

Standard InChI Key:  KNRQFACTBMDELK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

cviR CviR transcriptional regulator (45 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 178.27Molecular Weight (Monoisotopic): 178.1358AlogP: 3.65#Rotatable Bonds: 6
Polar Surface Area: 9.23Molecular Species: NEUTRALHBA: 1HBD: 0
#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.03CX LogD: 4.03
Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.60Np Likeness Score: -0.41

References

1. Bucio-Cano A, Reyes-Arellano A, Correa-Basurto J, Bello M, Torres-Jaramillo J, Salgado-Zamora H, Curiel-Quesada E, Peralta-Cruz J, Avila-Sorrosa A..  (2015)  Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations.,  23  (24): [PMID:26654469] [10.1016/j.bmc.2015.10.046]

Source